3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide

C21H17ClF2N4O2 — CID 154976208

About 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide

3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 154976208) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
• PubChem CID: 154976208
• Molecular Formula: C21H17ClF2N4O2
• Molecular Weight: 430.84 g/mol
• Exact Mass: 430.10
• IUPAC Name: 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1/C=C/c1ccc(Cl)cc1
• InChI: InChI=1S/C21H17ClF2N4O2/c22-16-5-2-14(3-6-16)1-4-15-11-26-8-7-18(15)20(30)27-12-19(29)28-13-21(23,24)9-17(28)10-25/h1-8,11,17H,9,12-13H2,(H,27,30)/b4-1+
• InChIKey: PJTUSZFQWTWVRK-DAFODLJHSA-N
• XLogP: 3.39
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.84
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?

The IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide (CID 154976208) is 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?

The canonical SMILES for 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1/C=C/c1ccc(Cl)cc1.

What is the InChIKey of 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?

The InChIKey is PJTUSZFQWTWVRK-DAFODLJHSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c22-16-5-2-14(3-6-16)1-4-15-11-26-8-7-18(15)20(30)27-12-19(29)28-13-21(23,24)9-17(28)10-25/h1-8,11,17H,9,12-13H2,(H,27,30)/b4-1+.

What are the key properties of 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?

3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 430.84 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 154976208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).